PubChemLite - Bms-694153 (C35H45FN8O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1NN=C2)C[C@H](C(=O)N3CCC(CC3)N4CCCCC4)NC(=O)N5CCC(CC5)N6CC7=C(C(=CC=C7)F)NC6=O

InChI

InChI=1S/C35H45FN8O3/c1-23-18-24(19-26-21-37-40-31(23)26)20-30(33(45)42-14-8-27(9-15-42)41-12-3-2-4-13-41)38-34(46)43-16-10-28(11-17-43)44-22-25-6-5-7-29(36)32(25)39-35(44)47/h5-7,18-19,21,27-28,30H,2-4,8-17,20,22H2,1H3,(H,37,40)(H,38,46)(H,39,47)/t30-/m1/s1

InChIKey

HBOINTMVWRSZQS-SSEXGKCCSA-N

Compound name

4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	645.36714	248.9
[M+Na]+	667.34908	245.5
[M-H]-	643.35258	250.0
[M+NH4]+	662.39368	239.8
[M+K]+	683.32302	235.8
[M+H-H2O]+	627.35712	231.7
[M+HCOO]-	689.35806	241.1
[M+CH3COO]-	703.37371	245.6
[M+Na-2H]-	665.33453	238.7
[M]+	644.35931	233.2
[M]-	644.36041	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.36714

248.9

[M+Na]+

667.34908

245.5

[M-H]-

643.35258

250.0

[M+NH4]+

662.39368

239.8

[M+K]+

683.32302

235.8

[M+H-H2O]+

627.35712

231.7

[M+HCOO]-

689.35806

241.1

[M+CH3COO]-

703.37371

245.6

[M+Na-2H]-

665.33453

238.7

[M]+

644.35931

233.2

[M]-

644.36041

233.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bms-694153

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe